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MMsINC code: MMs01587778

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O2/c25-22(23-21-10-9-18-3-1-2-4-20(18)15-21)19-7-5-17(6-8-19)16-24-11-13-26-14-12-24/h1-10,15H,11-14,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.079 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.39568	SlogP: 4.1907	Reactive groups: 0

Topological Properties
Globularity: 0.0414967	Sterimol/B1: 3.86197	Sterimol/B2: 3.91003	Sterimol/B3: 3.94136
Sterimol/B4: 4.41872	Sterimol/L: 20.8034

Surface and Volume Properties
Accessible surface: 626.96	Positive charged surface: 409.343	Negative charged surface: 206.134	Volume: 345.375
Hydrophobic surface: 568.823	Hydrophilic surface: 58.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01587779
ENAMINE-ZINC05112544